2,3,3-trimethylbutanoate

C7H13O2- — CID 18945621

IUPAC2,3,3-trimethylbutanoate
SMILESCC(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/p-1
InChIKeyILBXYVICWFMUPR-UHFFFAOYSA-M
MW129.18 g/mol
LogP0.42
Rot. Bonds1

About 2,3,3-trimethylbutanoate

2,3,3-trimethylbutanoate (PubChem CID 18945621) has the molecular formula C7H13O2- and a molecular weight of 129.18 g/mol. Its IUPAC name is 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2,3,3-trimethylbutanoate
PubChem CID18945621
Molecular FormulaC7H13O2-
Molecular Weight129.18 g/mol
Exact Mass129.09
IUPAC Name2,3,3-trimethylbutanoate
SMILESCC(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/p-1
InChIKeyILBXYVICWFMUPR-UHFFFAOYSA-M
XLogP0.42
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,2-dimethylbutanoate
CID 522750
Sodium 2,2-dimethylbutyrate
CID 53247304
Isovalerate
CID 3587356
Sodium Isovalerate
CID 23673832
Methyl 3,3-dimethylbutyrate
CID 66298
2,3-Dimethyl-butanoic acid methyl ester
CID 520482
2,2,3-Trimethylbutyric acid
CID 639797
2,3,3-Trimethylbutanoic acid
CID 2778099
2-Methylbutyrate
CID 22253297
(S)-2-Methylbutanoate
CID 6950480
Methyl 2,3,3-trimethylbutanoate
CID 140630
Potassium isovalerate
CID 23665006

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutanoate?
The IUPAC name of 2,3,3-trimethylbutanoate (CID 18945621) is 2,3,3-trimethylbutanoate.
What is the SMILES notation for 2,3,3-trimethylbutanoate?
The canonical SMILES for 2,3,3-trimethylbutanoate is CC(C(=O)[O-])C(C)(C)C.
What is the InChIKey of 2,3,3-trimethylbutanoate?
The InChIKey is ILBXYVICWFMUPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/p-1.
What are the key properties of 2,3,3-trimethylbutanoate?
2,3,3-trimethylbutanoate has a molecular weight of 129.18 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutanoate is sourced from PubChem (CID 18945621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).